(2S)-2-phenyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid

• ChemBase ID: 195193
• Molecular Formular: C22H21NO6
• Molecular Mass: 395.40524
• Monoisotopic Mass: 395.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)c1ccccc1)C)C
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H21NO6/c1-12-13(2)22(27)29-20-14(3)17(10-9-16(12)20)28-11-18(24)23-19(21(25)26)15-7-5-4-6-8-15/h4-10,19H,11H2,1-3H3,(H,23,24)(H,25,26)/t19-/m0/s1
• InChIKey: YWJHJPLLTWZKRL-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-phenyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetic acid
• IUPAC Traditional name: (S)-phenyl({2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido})acetic acid

Database IDs

• PubChem SID: 164251103
• PubChem CID: 1798867

CALCULATED PROPERTIES

• Acid pKa: 3.3488698
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0068021
• LogD (pH = 7.4): -0.2721042
• Log P: 3.1431844
• Molar Refractivity: 104.9381 cm^3
• Polarizability: 40.531963 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds